Molecule card · MolClass #81296
S 13384
S 13384: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- S 13384Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81296
- InChIKey
- QPCFFVLOUPIHND-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)C(C[N+](=O)[O-])Sc2ccccc2(N)
- Standard InChI
- InChI=1S/C16H18N2O4S/c1-21-11-7-8-12(14(9-11)22-2)16(10-18(19)20)23-15-6-4-3-5-13(15)17/h3-9,16H,10,17H2,1-2H3
- Stored Murcko scaffold
- S(c1ccccc1)Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.064
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 60.7%
- Applicability domain
- In domain
- Scaffold similarity
- 66.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 77.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 84.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 77.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 77.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 13384